> Have I got this right?
Yes, that's a much better way of handling it. Granted, the current naive code
will handle 2 and 3 fairly reasonably, but your approach (i.e., to test if
partial charges have been perceived or set) is better.
Thanks,
-Geoff
---
If you copy a molecule it triggers partial charge perception on the
original one. This doesn't seem right.
It's triggered by OBAtom::Duplicate:
_ele = src->GetAtomicNum();
_isotope = src->GetIsotope();
...
_pcharge = src->GetPartialCharge();
There seem to be different partial char
